Task 38583264

Name HIF2A_A12_A02_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND9392_0
Workunit 31547427
Created 14 Dec 2025, 0:01:33 UTC
Sent 14 Dec 2025, 0:01:41 UTC
Report deadline 19 Dec 2025, 0:01:41 UTC
Received 14 Dec 2025, 9:21:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 545155
Run time 4 hours 7 min 45 sec
CPU time 3 hours 55 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,316.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 447.11 MB
Peak swap size 3.46 GB
Peak disk usage 4.38 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
16:09:39 (188532): wrapper (7.9.26016): starting
16:09:39 (188532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02_equil.pdb
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02_mdlambda.pdb
QB_A12_A02_min.pdb
QB_A12_A02_npt.pdb
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
QB_A12_A02_therm.pdb
run.bat
run.sh
16:09:49 (188532): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:09:49 (188532): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835267} normal block at 0x000001DB8C3D7290, 8 bytes long.
 Data: <  ;     > 00 00 3B 8C DB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833974} normal block at 0x000001DB8DF034C0, 1080 bytes long.
 Data: <                > 08 DF 02 00 CD CD CD CD 88 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001DB8C3E1040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:02:56 (190272): wrapper (7.9.26016): starting
18:02:56 (190272): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849950} normal block at 0x00000198DA276F20, 8 bytes long.
 Data: <  $     > 00 00 24 DA 98 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848657} normal block at 0x00000198DBF14400, 1080 bytes long.
 Data: <                > EC 14 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000198DA280E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:15:59 (168552): wrapper (7.9.26016): starting
20:15:59 (168552): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849950} normal block at 0x00000181851E77C0, 8 bytes long.
 Data: <        > 00 00 1C 85 81 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848657} normal block at 0x0000018186E1D870, 1080 bytes long.
 Data: <                > 84 DC 02 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000181851F0EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:40:51 (189356): wrapper (7.9.26016): starting
22:40:52 (189356): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849949} normal block at 0x0000018866247180, 8 bytes long.
 Data: <  !f    > 00 00 21 66 88 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848656} normal block at 0x0000018867E144C0, 1080 bytes long.
 Data: <`       x       > 60 E0 02 00 CD CD CD CD 78 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000018866250EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:59:22 (158768): wrapper (7.9.26016): starting
00:59:22 (158768): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
01:17:13 (158768): C:/Windows/system32/cmd.exe exited; CPU time 971.656250
01:17:13 (158768): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 13826524 bytes.
Dumping objects ->
{3850038} normal block at 0x000001B267B683D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850027} normal block at 0x000001B267B68600, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850016} normal block at 0x000001B267B686E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850005} normal block at 0x000001B267B67B80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849994} normal block at 0x000001B267B68670, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849963} normal block at 0x000001B267B66E80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3849950} normal block at 0x000001B267B372B0, 8 bytes long.
 Data: <  &#175;g&#178;   > 00 00 AF 67 B2 01 00 00 
{3848658} normal block at 0x000001B267B376C0, 8 bytes long.
 Data: <0&#159;ni&#178;   > 30 9F 6E 69 B2 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001B267B40EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001B267B26670, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001B267B42300, 16 bytes long.
 Data: <8I&#180;g&#178;           > 38 49 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001B267B42C60, 16 bytes long.
 Data: < I&#180;g&#178;           > 10 49 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001B267B3C480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001B267B42800, 16 bytes long.
 Data: <&#232;H&#180;g&#178;           > E8 48 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B267B42C10, 16 bytes long.
 Data: <&#192;H&#180;g&#178;           > C0 48 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B267B42080, 16 bytes long.
 Data: < H&#180;g&#178;           > 98 48 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B267B42B70, 16 bytes long.
 Data: <pH&#180;g&#178;           > 70 48 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B267B3E2F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001B267B427B0, 16 bytes long.
 Data: <&#200;/&#180;g&#178;           > C8 2F B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B267B3BD60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001B267B42AD0, 16 bytes long.
 Data: <&#160;/&#180;g&#178;           > A0 2F B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B267B429E0, 16 bytes long.
 Data: <x/&#180;g&#178;           > 78 2F B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B267B42990, 16 bytes long.
 Data: <P/&#180;g&#178;           > 50 2F B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B267B42580, 16 bytes long.
 Data: <(/&#180;g&#178;           > 28 2F B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B267B424E0, 16 bytes long.
 Data: < /&#180;g&#178;           > 00 2F B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B267B42760, 16 bytes long.
 Data: <&#216;.&#180;g&#178;           > D8 2E B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B267B3BE80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001B267B422B0, 16 bytes long.
 Data: <&#176;.&#180;g&#178;           > B0 2E B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B267B42EB0, 320 bytes long.
 Data: <&#176;"&#180;g&#178;    &#190;&#179;g&#178;   > B0 22 B4 67 B2 01 00 00 80 BE B3 67 B2 01 00 00 
{283} normal block at 0x000001B267B42B20, 16 bytes long.
 Data: <PH&#180;g&#178;           > 50 48 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B267B42BC0, 16 bytes long.
 Data: <(H&#180;g&#178;           > 28 48 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B267B3BCA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001B267B42850, 16 bytes long.
 Data: < H&#180;g&#178;           > 00 48 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B267B3C720, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001B267B42670, 16 bytes long.
 Data: <HG&#180;g&#178;           > 48 47 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B267B41EF0, 16 bytes long.
 Data: < G&#180;g&#178;           > 20 47 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B267B42530, 16 bytes long.
 Data: <&#248;F&#180;g&#178;           > F8 46 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B267B423F0, 16 bytes long.
 Data: <&#208;F&#180;g&#178;           > D0 46 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B267B42210, 16 bytes long.
 Data: <&#168;F&#180;g&#178;           > A8 46 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B267B42440, 16 bytes long.
 Data: < F&#180;g&#178;           > 80 46 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B267B42620, 16 bytes long.
 Data: < &#226;&#179;g&#178;           > 80 E2 B3 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B267B3E280, 40 bytes long.
 Data: < &&#180;g&#178;    n&#182;g&#178;   > 20 26 B4 67 B2 01 00 00 80 6E B6 67 B2 01 00 00 
{269} normal block at 0x000001B267B42DF0, 16 bytes long.
 Data: <`F&#180;g&#178;           > 60 46 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B267B423A0, 16 bytes long.
 Data: <8F&#180;g&#178;           > 38 46 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B267B3C0C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001B267B42E40, 16 bytes long.
 Data: < F&#180;g&#178;           > 10 46 B4 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B267B44610, 992 bytes long.
 Data: <@.&#180;g&#178;   &#192;&#192;&#179;g&#178;   > 40 2E B4 67 B2 01 00 00 C0 C0 B3 67 B2 01 00 00 
{101} normal block at 0x000001B267B3BBE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001B267B37BC0, 16 bytes long.
 Data: <`&#227;&#179;g&#178;           > 60 E3 B3 67 B2 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001B267B3E360, 40 bytes long.
 Data: <&#192;{&#179;g&#178;   &#224;&#187;&#179;g&#178;   > C0 7B B3 67 B2 01 00 00 E0 BB B3 67 B2 01 00 00 
{78} normal block at 0x000001B267B377B0, 16 bytes long.
 Data: < &#234;8&#196;&#246;           > 80 EA 38 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001B267B37DA0, 16 bytes long.
 Data: <@&#233;8&#196;&#246;           > 40 E9 38 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001B267B37B70, 16 bytes long.
 Data: <&#248;W5&#196;&#246;           > F8 57 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001B267B37210, 16 bytes long.
 Data: <&#216;W5&#196;&#246;           > D8 57 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001B267B37AD0, 16 bytes long.
 Data: <P 5&#196;&#246;           > 50 04 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B267B37350, 16 bytes long.
 Data: <0 5&#196;&#246;           > 30 04 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B267B36FE0, 16 bytes long.
 Data: <&#224; 5&#196;&#246;           > E0 02 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B267B37670, 16 bytes long.
 Data: <  5&#196;&#246;           > 10 04 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B267B37C60, 16 bytes long.
 Data: <p 5&#196;&#246;           > 70 04 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B267B37A80, 16 bytes long.
 Data: < &#192;3&#196;&#246;           > 18 C0 33 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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